3-[3-[4-(2-ethoxyethoxy)-3-methoxyphenyl]-5-oxo-4H-1,2,4-triazin-6-yl]-N-[(4-fluorophenyl)methyl]propanamide

C24H27FN4O5 — CID 135872140

IUPAC3-[3-[4-(2-ethoxyethoxy)-3-methoxyphenyl]-5-oxo-4H-1,2,4-triazin-6-yl]-N-[(4-fluorophenyl)methyl]propanamide
SMILESCCOCCOc1ccc(-c2nnc(CCC(=O)NCc3ccc(F)cc3)c(=O)[nH]2)cc1OC
InChIInChI=1S/C24H27FN4O5/c1-3-33-12-13-34-20-10-6-17(14-21(20)32-2)23-27-24(31)19(28-29-23)9-11-22(30)26-15-16-4-7-18(25)8-5-16/h4-8,10,14H,3,9,11-13,15H2,1-2H3,(H,26,30)(H,27,29,31)
InChIKeyZEOHAVRWACQFIJ-UHFFFAOYSA-N
MW470.50 g/mol
LogP2.64
Rot. Bonds12

About 3-[3-[4-(2-ethoxyethoxy)-3-methoxyphenyl]-5-oxo-4H-1,2,4-triazin-6-yl]-N-[(4-fluorophenyl)methyl]propanamide

3-[3-[4-(2-ethoxyethoxy)-3-methoxyphenyl]-5-oxo-4H-1,2,4-triazin-6-yl]-N-[(4-fluorophenyl)methyl]propanamide (PubChem CID 135872140) has the molecular formula C24H27FN4O5 and a molecular weight of 470.50 g/mol. Its IUPAC name is 3-[3-[4-(2-ethoxyethoxy)-3-methoxyphenyl]-5-oxo-4H-1,2,4-triazin-6-yl]-N-[(4-fluorophenyl)methyl]propanamide.

Molecular Properties

Compound Name3-[3-[4-(2-ethoxyethoxy)-3-methoxyphenyl]-5-oxo-4H-1,2,4-triazin-6-yl]-N-[(4-fluorophenyl)methyl]propanamide
PubChem CID135872140
Molecular FormulaC24H27FN4O5
Molecular Weight470.50 g/mol
Exact Mass470.20
IUPAC Name3-[3-[4-(2-ethoxyethoxy)-3-methoxyphenyl]-5-oxo-4H-1,2,4-triazin-6-yl]-N-[(4-fluorophenyl)methyl]propanamide
SMILESCCOCCOc1ccc(-c2nnc(CCC(=O)NCc3ccc(F)cc3)c(=O)[nH]2)cc1OC
InChIInChI=1S/C24H27FN4O5/c1-3-33-12-13-34-20-10-6-17(14-21(20)32-2)23-27-24(31)19(28-29-23)9-11-22(30)26-15-16-4-7-18(25)8-5-16/h4-8,10,14H,3,9,11-13,15H2,1-2H3,(H,26,30)(H,27,29,31)
InChIKeyZEOHAVRWACQFIJ-UHFFFAOYSA-N
XLogP2.64
TPSA115.43 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.50
LogP ≤ 52.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-benzyl-3-[3-[4-(2-ethoxyethoxy)-3-methoxyphenyl]-5-oxo-4H-1,2,4-triazin-6-yl]propanamide
CID 135872131
3-[3-(4-butoxy-3-methoxyphenyl)-5-oxo-4H-1,2,4-triazin-6-yl]-N-[(4-fluorophenyl)methyl]propanamide
CID 135872121
N-benzyl-3-[3-(4-ethoxy-3-methoxyphenyl)-5-oxo-4H-1,2,4-triazin-6-yl]propanamide
CID 135859320
3-[3-[4-(2-ethoxyethoxy)-3-methoxyphenyl]-5-oxo-4H-1,2,4-triazin-6-yl]-N-(2-piperidin-1-ylethyl)propanamide
CID 135872135
3-[3-(3-methoxy-4-propoxyphenyl)-5-oxo-4H-1,2,4-triazin-6-yl]-N-(pyridin-2-ylmethyl)propanamide
CID 135868713
3-[3-(4-ethoxy-3-methoxyphenyl)-5-oxo-4H-1,2,4-triazin-6-yl]-N-(3-methylbutyl)propanamide
CID 135868608
3-[3-[4-[(3-fluorophenyl)methoxy]-3-methoxyphenyl]-5-oxo-4H-1,2,4-triazin-6-yl]-N-(2-methoxyethyl)propanamide
CID 135872100
3-[3-(4-but-3-enoxy-3-methoxyphenyl)-5-oxo-4H-1,2,4-triazin-6-yl]-N-[[3-(trifluoromethyl)phenyl]methyl]propanamide
CID 135859459
N-[(3-fluorophenyl)methyl]-3-[5-oxo-3-(3,4,5-trimethoxyphenyl)-4H-1,2,4-triazin-6-yl]propanamide
CID 135872279
3-[3-[4-[(3-chlorophenyl)methoxy]-3-methoxyphenyl]-5-oxo-4H-1,2,4-triazin-6-yl]-N-(pyridin-4-ylmethyl)propanamide
CID 135868628
3-[3-[4-[(2-fluorophenyl)methoxy]-3-methoxyphenyl]-5-oxo-4H-1,2,4-triazin-6-yl]-N-(pyridin-3-ylmethyl)propanamide
CID 135872085
3-[3-(4-but-3-enoxy-3-methoxyphenyl)-5-oxo-4H-1,2,4-triazin-6-yl]-N-[2-(4-methoxyphenyl)ethyl]propanamide
CID 135872206

Frequently Asked Questions

What is the IUPAC name of 3-[3-[4-(2-ethoxyethoxy)-3-methoxyphenyl]-5-oxo-4H-1,2,4-triazin-6-yl]-N-[(4-fluorophenyl)methyl]propanamide?
The IUPAC name of 3-[3-[4-(2-ethoxyethoxy)-3-methoxyphenyl]-5-oxo-4H-1,2,4-triazin-6-yl]-N-[(4-fluorophenyl)methyl]propanamide (CID 135872140) is 3-[3-[4-(2-ethoxyethoxy)-3-methoxyphenyl]-5-oxo-4H-1,2,4-triazin-6-yl]-N-[(4-fluorophenyl)methyl]propanamide.
What is the SMILES notation for 3-[3-[4-(2-ethoxyethoxy)-3-methoxyphenyl]-5-oxo-4H-1,2,4-triazin-6-yl]-N-[(4-fluorophenyl)methyl]propanamide?
The canonical SMILES for 3-[3-[4-(2-ethoxyethoxy)-3-methoxyphenyl]-5-oxo-4H-1,2,4-triazin-6-yl]-N-[(4-fluorophenyl)methyl]propanamide is CCOCCOc1ccc(-c2nnc(CCC(=O)NCc3ccc(F)cc3)c(=O)[nH]2)cc1OC.
What is the InChIKey of 3-[3-[4-(2-ethoxyethoxy)-3-methoxyphenyl]-5-oxo-4H-1,2,4-triazin-6-yl]-N-[(4-fluorophenyl)methyl]propanamide?
The InChIKey is ZEOHAVRWACQFIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27FN4O5/c1-3-33-12-13-34-20-10-6-17(14-21(20)32-2)23-27-24(31)19(28-29-23)9-11-22(30)26-15-16-4-7-18(25)8-5-16/h4-8,10,14H,3,9,11-13,15H2,1-2H3,(H,26,30)(H,27,29,31).
What are the key properties of 3-[3-[4-(2-ethoxyethoxy)-3-methoxyphenyl]-5-oxo-4H-1,2,4-triazin-6-yl]-N-[(4-fluorophenyl)methyl]propanamide?
3-[3-[4-(2-ethoxyethoxy)-3-methoxyphenyl]-5-oxo-4H-1,2,4-triazin-6-yl]-N-[(4-fluorophenyl)methyl]propanamide has a molecular weight of 470.50 g/mol, XLogP of 2.64, 12 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[4-(2-ethoxyethoxy)-3-methoxyphenyl]-5-oxo-4H-1,2,4-triazin-6-yl]-N-[(4-fluorophenyl)methyl]propanamide is sourced from PubChem (CID 135872140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).